| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186941
Max Phase: Preclinical
Molecular Formula: C29H27FN2O
Molecular Weight: 438.55
Associated Items:
Representations
Canonical SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C29H27FN2O/c1-29-17-22-18-31-32(25-13-11-24(30)12-14-25)27(22)16-23(29)7-4-8-26(29)28(33)21-10-9-19-5-2-3-6-20(19)15-21/h2-3,5-6,9-16,18,26,28,33H,4,7-8,17H2,1H3/t26-,28+,29+/m1/s1
Standard InChI Key: MBOPYKZQVGYOJO-FGUUHEIUSA-N
Associated Targets(non-human)
Glucocorticoid receptor 1330 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 438.55 | Molecular Weight (Monoisotopic): 438.2107 | AlogP: 6.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.60 | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.13 |
References
| 1. Lato AM, Burke SJ, Ducote MP, Kennedy BJ, Collier JJ, Campagna SR.. (2022) Stereoisomers of an Aryl Pyrazole Glucocorticoid Receptor Agonist Scaffold Elicit Differing Anti-inflammatory Responses., 13 (9.0): [PMID:36105346] [10.1021/acsmedchemlett.2c00299] |
Source
Source(1):